N-[(1R,3R)-3-aminocyclopentyl]-5,7-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

• ChemBase ID: 527733
• Molecular Formular: C13H18N4O3S
• Molecular Mass: 310.37202
• Monoisotopic Mass: 310.10996146
• SMILES: S(=O)(=O)(c1c2c(c(cc1C)C)non2)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NS(=O)(=O)c1c(C)cc(c2c1non2)C
• InChI: InChI=1S/C13H18N4O3S/c1-7-5-8(2)13(12-11(7)15-20-16-12)21(18,19)17-10-4-3-9(14)6-10/h5,9-10,17H,3-4,6,14H2,1-2H3/t9-,10-/m1/s1
• InChIKey: STMKQDUPZIYNKV-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-5,7-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-5,7-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-5,7-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.033839
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0352492
• LogD (pH = 7.4): -1.2514163
• Log P: 0.1837397
• Molar Refractivity: 78.9684 cm^3
• Polarizability: 31.81878 Å^3
• Polar Surface Area: 111.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.17
• LOG S: -1.46
• Polar Surface Area: 111.11 Å^2
• Rotatable Bonds: 2